tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride

C25H41Cl3N6O2 — CID 162046922

IUPACtert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride
SMILESCc1ccnc(N2CC[C@H](N)C2)c1.Cc1cncc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1.Cl.Cl.Cl
InChIInChI=1S/C15H23N3O2.C10H15N3.3ClH/c1-11-7-13(9-16-8-11)18-6-5-12(10-18)17-14(19)20-15(2,3)4;1-8-2-4-12-10(6-8)13-5-3-9(11)7-13;;;/h7-9,12H,5-6,10H2,1-4H3,(H,17,19);2,4,6,9H,3,5,7,11H2,1H3;3*1H/t12-;9-;;;/m00.../s1
InChIKeyYXZYRNCCNNGTBC-IOBMQZFCSA-N
MW564.00 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride

tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride (PubChem CID 162046922) has the molecular formula C25H41Cl3N6O2 and a molecular weight of 564.00 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride
PubChem CID162046922
Molecular FormulaC25H41Cl3N6O2
Molecular Weight564.00 g/mol
Exact Mass562.24
IUPAC Nametert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride
SMILESCc1ccnc(N2CC[C@H](N)C2)c1.Cc1cncc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1.Cl.Cl.Cl
InChIInChI=1S/C15H23N3O2.C10H15N3.3ClH/c1-11-7-13(9-16-8-11)18-6-5-12(10-18)17-14(19)20-15(2,3)4;1-8-2-4-12-10(6-8)13-5-3-9(11)7-13;;;/h7-9,12H,5-6,10H2,1-4H3,(H,17,19);2,4,6,9H,3,5,7,11H2,1H3;3*1H/t12-;9-;;;/m00.../s1
InChIKeyYXZYRNCCNNGTBC-IOBMQZFCSA-N
XLogP4.69
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.00
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
CID 167592653
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride?
The IUPAC name of tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride (CID 162046922) is tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride is Cc1ccnc(N2CC[C@H](N)C2)c1.Cc1cncc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1.Cl.Cl.Cl.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride?
The InChIKey is YXZYRNCCNNGTBC-IOBMQZFCSA-N. The full InChI is InChI=1S/C15H23N3O2.C10H15N3.3ClH/c1-11-7-13(9-16-8-11)18-6-5-12(10-18)17-14(19)20-15(2,3)4;1-8-2-4-12-10(6-8)13-5-3-9(11)7-13;;;/h7-9,12H,5-6,10H2,1-4H3,(H,17,19);2,4,6,9H,3,5,7,11H2,1H3;3*1H/t12-;9-;;;/m00.../s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride?
tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride has a molecular weight of 564.00 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride is sourced from PubChem (CID 162046922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).